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Li4Zn3Ni2

Alexandria ALEX

Alex-ID: agm005654524 · Space group: C2/m (#12)

Basic Information

Formula
Li4Zn3Ni2
Alex-ID
agm005654524
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.69
ų
Cell a
4.1897
Å
Cell b
5.0851
Å
Cell c
6.4637
Å
α angle
83.28
°
β angle
71.09
°
γ angle
65.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Zn3Ni2
Li
4.00 · 44.4%
Zn
3.00 · 33.3%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.1590
eV/atom
Corrected total energy
-24.4888
eV
Raw total energy
-24.4888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
3.1266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

Li3Zn3Ni2 Li

Computed at

2023-06-27 09:38:37.176468

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654524).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005654524
data_agm005654524
_cell_length_a     4.18968
_cell_length_b     5.08512
_cell_length_c     6.46374
_cell_angle_alpha  83.27890
_cell_angle_beta   71.08952
_cell_angle_gamma  65.67235
_cell_volume       118.68769
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.66605 0.54926 0.11865 1.00000
  Li2 Li 0.99595 0.34878 0.65933 1.00000
  Li3 Li 0.00405 0.65122 0.34067 1.00000
  Li4 Li 0.33395 0.45074 0.88135 1.00000
  Zn1 Zn 0.31285 0.81083 0.56347 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.68715 0.18917 0.43653 1.00000
  Ni1 Ni 0.35372 0.08653 0.20602 1.00000
  Ni2 Ni 0.64628 0.91347 0.79398 1.00000
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